Crystallography Open Database

Information card for entry 1548941

Preview

Coordinates	1548941.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	XBphos-Rh
Chemical name	LCAR666
Formula	C69.17 H38.35 B Cl2.35 F28 I N Na0 O P2 Rh
Calculated formula	C69.1736 H38.3472 B Cl2.3472 F28 I N O P2 Rh
SMILES	[I]1[Rh]([P](c2c(F)c(F)c(F)c(F)c12)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ncccc1)C#[O].ClCCl.ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	<b>XBphos-Rh</b>: a halogen-bond assembled supramolecular catalyst.
Authors of publication	Carreras, Lucas; Serrano-Torné, Marta; van Leeuwen, Piet W. N. M.; Vidal-Ferran, Anton
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3644 - 3648
a	12.9788 ± 0.0003 Å
b	15.9249 ± 0.0002 Å
c	18.4205 ± 0.0004 Å
α	77.6077 ± 0.0015°
β	73.186 ± 0.0018°
γ	88.345 ± 0.0014°
Cell volume	3557.34 ± 0.13 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	11
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2044
Weighted residual factors for all reflections included in the refinement	0.2106
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228812 (current)	2019-11-17	cif/ Updating files of 1548941, 1548942 Original log message: Adding full bibliography for 1548941--1548942.cif.	1548941.cif
206506	2018-02-20	cif/ Adding structures of 1548941, 1548942 via cif-deposit CGI script.	1548941.cif